Origin of the enhanced catalytic activity of MoS<sub>2</sub> nanowires

Physical Review B (submitted), (2012)

Origin of the enhanced catalytic activity of MoS2 nanowires

X. Lopez-Lozano, S. Botti, M.A.L. Marques, S. Mejia, M. Jose Yacaman, A. Rubio

The structural and electronic properties of quasi-one-dimensional MoS2 nanowires, passivated by extra sulfur, have been determined using ab initio density-functional theory. The nanostructures were simulated using several di erent models based on experimental electron microscopy images. An excellent agreement between the theoretical models and the real nanostructures is found through simulated STEM images. Independently of the geometrical details and the coverage of extra sulfur at the Mo-edge, quasi-one-dimensional metallic states are found in all the low-energy model structures despite their reduced dimensionality. These metallic states, which have been previously related to the catalytic activity of MoS2, are localized mainly at the edges. In spite of the observed pairing of S dimers at the Mo-edge, the nanowires do not experience a Peierls-like metal-insulator transition.

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